Information card for entry 7223955

Structure parameters

• Formula: C15 H11 N3
• Calculated formula: C15 H11 N3
• SMILES: c1c(cccc1)c1cnnc(n1)c1ccccc1
• Title of publication: Synthesis of 1,2,4-Triazine Derivatives via [4+2] Domino Annulations Reactions in Onepot
• Authors of publication: Chen, Baohua; Tang, Dong; Wang, Jing; Wu, Ping; Guo, Xin; Li, Jihui; Yang, Sen
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 24.392 ± 0.006 Å
• b: 4.019 ± 0.0005 Å
• c: 24.609 ± 0.017 Å
• α: 90°
• β: 105.47 ± 0.04°
• γ: 90°
• Cell volume: 2325.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/c 1
• Hall space group symbol: -I 2yc
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No